4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione

C26H22ClFN4O3 — CID 45488494

IUPAC4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1
InChIInChI=1S/C26H22ClFN4O3/c27-21-15-18(28)8-7-17(21)14-23(33)31-12-10-30(11-13-31)22-6-3-5-20-24(22)26(35)32(25(20)34)16-19-4-1-2-9-29-19/h1-9,15H,10-14,16H2
InChIKeyVBPWGOWAVNSRGC-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.56
Rot. Bonds5

About 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione

4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione (PubChem CID 45488494) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
PubChem CID45488494
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1
InChIInChI=1S/C26H22ClFN4O3/c27-21-15-18(28)8-7-17(21)14-23(33)31-12-10-30(11-13-31)22-6-3-5-20-24(22)26(35)32(25(20)34)16-19-4-1-2-9-29-19/h1-9,15H,10-14,16H2
InChIKeyVBPWGOWAVNSRGC-UHFFFAOYSA-N
XLogP3.56
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione (CID 45488494) is 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione is O=C(Cc1ccc(F)cc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1.
What is the InChIKey of 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is VBPWGOWAVNSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c27-21-15-18(28)8-7-17(21)14-23(33)31-12-10-30(11-13-31)22-6-3-5-20-24(22)26(35)32(25(20)34)16-19-4-1-2-9-29-19/h1-9,15H,10-14,16H2.
What are the key properties of 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?
4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 492.94 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 45488494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).